Navigation Links
Supercomputing research opens doors for drug discovery
Date:12/9/2010

OAK RIDGE, Tenn., Dec. 9, 2010 -- A quicker and cheaper technique to scan molecular databases developed at the Department of Energy's Oak Ridge National Laboratory could put scientists on the fast track to developing new drug treatments.

A team led by Jerome Baudry of the University of Tennessee-ORNL Center for Molecular Biophysics adapted a widely used existing software to allow supercomputers such as ORNL's Jaguar to sift through immense molecular databases and pinpoint chemical compounds as potential drug candidates.

The research was published in the Journal of Computational Chemistry as "Task-parallel MPI implementation of Autodock4 for docking of very large databases of compounds using High Performance Super-Computers."

"Our research is the missing link between supercomputers and the huge data available in molecular databases like the Human Genome Project," Baudry said. "We have an avalanche of data available to us, and now we need to translate that data into knowledge."

Such translation is critical for the first stages of drug development, in which researchers look for appropriate chemicals that interact with a target in the body, typically a protein. If the chemical is suitable, it attaches onto the protein and produces a desirable effect in the cell.

But with thousands of known proteins and millions of chemicals as potential drugs, the number of possible combinations is astronomical.

"It is very expensive and time-consuming to measure these interactions experimentally," Baudry said. "But with supercomputers, we can process millions of molecules a day."

The quick and efficient processing of molecules offers scientists an opportunity to take risks on previously unexamined drug candidates, which could lead to diverse and innovative classes of drugs.

"Before, we threw away a lot of information because molecules did not have a preferred profile," Baudry said. "Now, every molecule can be examined without worrying about wasting resources."

The researchers have already started work to launch the research into reality through a new collaboration supported by the National Institutes of Health. The project team plans to put the computational development to work on ORNL supercomputers to look for chemicals that could treat prostate cancer. The research is funded by a NIH Clinical Translational Science Award, which was awarded to Georgetown and Howard Universities and includes ORNL, Med/Star Health and the Washington D.C. Veterans Affairs Medical Center as key partners.

"Our development work is the computational equivalent of building the Saturn V rocket," Baudry said. "Now we want to fly it to the moon."


'/>"/>

Contact: Morgan McCorkle
mccorkleml@ornl.gov
865-574-7308
DOE/Oak Ridge National Laboratory
Source:Eurekalert

Related biology news :

1. Argonne scientists awarded supercomputing time to enable scientific breakthroughs
2. New standard proposed for supercomputing
3. Defense-scale supercomputing comes to alternative energy research
4. DOE awards over a billion supercomputing hours to address scientific challenges
5. PNNL researchers earn top honors at Supercomputing conference
6. Researcher develops accurate method for detecting dangerous fluoride
7. Isogenic cell models for cancer research exclusively licensed to Horizon Discovery
8. Researchers discover how natural drug fights inflammation
9. States now fund majority of human embryonic stem cell research
10. Genetic studies of human evolution win researcher 2011 Gani Medal
11. Researchers devise computer model for projecting severity of flu season
Post Your Comments:
*Name:
*Comment:
*Email:
(Date:1/4/2017)... 4, 2017  For the thousands of attendees at this year,s International ... connected health and biometric measurement devices and services, will be featuring its ... display in A&D Medical,s special CES Exhibit Suite , the new ... of the company,s WellnessConnected product platform.  ... ...
(Date:12/22/2016)... VIEW, Calif. , Dec. 20, 2016  As part ... levels, 23andMe, the leading personal genetics company, recently released its ... Me . The book focuses on the topics of ... Next Generation Science Standards (NGSS) taught in elementary school classrooms ... second in a series by illustrator Ariana Killoran , ...
(Date:12/20/2016)... 20, 2016   Valencell , the leading ... STMicroelectronics (NYSE: STM), a global semiconductor leader ... announced today the launch of a new, highly ... that includes ST,s compact SensorTile turnkey ... biometric sensor system. Together, SensorTile and Benchmark deliver ...
Breaking Biology News(10 mins):
(Date:1/23/2017)... ... January 23, 2017 , ... AxioMed will be presenting its ... meeting in Montego Bay, Jamaica from January 26-28th. “We’re excited to be presenting ... to experience the simplicity of the surgical technique,” said Jake Lubinski, President of ...
(Date:1/21/2017)... ... January 20, 2017 , ... Nipro Corporation (Osaka, Japan) and Transonic Systems ... Nipro will receive exclusive marketing and sales rights for all non-OEM Transonic products in ... patients in Japan, the new Nipro - Transonic JV is a natural next step ...
(Date:1/21/2017)... , Jan. 20, 2017 Bioptix, Inc. ... "Company"), announced that on January 14, 2017 the Board ... which the Company will terminate certain employees associated with ... Inc.  The Company commenced terminations on January 16, 2017 ... days.  The Company may pay severance benefits in certain ...
(Date:1/20/2017)... ... 20, 2017 , ... The two newest companies to join the University City ... spin out from The Wistar Institute, and Sanguis, launched by a trio of students ... , Vironika is developing a treatment for a chronic viral infection and its ...
Breaking Biology Technology: